Fluorine in PDB 5ntq: Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds

The structure of Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds, PDB code: 5ntq was solved by J.Kallen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.82 / 2.26
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	99.748, 99.748, 124.392, 90.00, 90.00, 120.00
R / Rfree (%)	23.8 / 25.7

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Fluorine atom in the Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds (pdb code 5ntq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 18 binding sites of Fluorine where determined in the Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds, PDB code: 5ntq:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 18 in the Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:56.8 occ:1.00 F22 A:444501 0.0 56.8 1.0 C19 A:444501 1.4 56.5 1.0 F21 A:444501 2.2 56.2 1.0 F20 A:444501 2.2 52.9 1.0 C16 A:444501 2.4 57.2 1.0 N15 A:444501 2.8 60.2 1.0 C23 A:444501 3.2 56.5 1.0 CG1 A:VAL361 3.3 26.7 1.0 CA A:LEU324 3.5 34.4 1.0 CD1 A:LEU324 3.5 33.1 1.0 C24 A:444501 3.6 55.1 1.0 CB A:ALA327 3.8 30.9 1.0 N A:LEU324 3.9 34.8 1.0 CB A:LEU324 4.0 32.9 1.0 O A:HIS323 4.0 34.4 1.0 C28 A:444501 4.1 55.1 1.0 C A:HIS323 4.1 35.3 1.0 CG A:LEU324 4.4 32.7 1.0 S12 A:444501 4.4 68.3 1.0 C A:LEU324 4.6 34.7 1.0 C25 A:444501 4.6 54.1 1.0 SD A:MET365 4.7 40.0 1.0 O A:LEU324 4.7 33.1 1.0 CB A:VAL361 4.7 27.6 1.0 O13 A:444501 4.7 68.7 1.0 O A:HOH601 4.9 26.8 1.0 CB A:HIS323 4.9 38.0 1.0

Fluorine binding site 2 out of 18 in the Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:56.2 occ:1.00 F21 A:444501 0.0 56.2 1.0 C19 A:444501 1.4 56.5 1.0 F20 A:444501 2.2 52.9 1.0 F22 A:444501 2.2 56.8 1.0 C16 A:444501 2.4 57.2 1.0 N15 A:444501 2.9 60.2 1.0 O A:HOH601 3.2 26.8 1.0 O A:HIS323 3.3 34.4 1.0 O13 A:444501 3.4 68.7 1.0 C A:HIS323 3.5 35.3 1.0 CB A:HIS323 3.6 38.0 1.0 CB A:ALA327 3.7 30.9 1.0 S12 A:444501 3.8 68.3 1.0 N A:LEU324 3.9 34.8 1.0 C23 A:444501 4.1 56.5 1.0 CA A:HIS323 4.1 37.3 1.0 CA A:LEU324 4.2 34.4 1.0 O14 A:444501 4.7 64.7 1.0 CG A:HIS323 4.8 37.6 1.0 CG1 A:VAL361 4.8 26.7 1.0 C28 A:444501 4.9 55.1 1.0 C24 A:444501 4.9 55.1 1.0 CA A:ALA327 5.0 31.8 1.0

Fluorine binding site 3 out of 18 in the Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:52.9 occ:1.00 F20 A:444501 0.0 52.9 1.0 C19 A:444501 1.4 56.5 1.0 F21 A:444501 2.2 56.2 1.0 F22 A:444501 2.2 56.8 1.0 C16 A:444501 2.3 57.2 1.0 CG1 A:VAL361 3.3 26.7 1.0 N15 A:444501 3.7 60.2 1.0 CB A:ALA327 3.8 30.9 1.0 CG A:MET365 3.8 35.5 1.0 SD A:MET365 4.1 40.0 1.0 O A:HOH656 4.3 51.1 1.0 C23 A:444501 4.5 56.5 1.0 O13 A:444501 4.6 68.7 1.0 C24 A:444501 4.7 55.1 1.0 CE A:MET365 4.7 35.4 1.0 O A:VAL361 4.7 28.6 1.0 CB A:VAL361 4.8 27.6 1.0 S12 A:444501 4.8 68.3 1.0 O A:HOH601 4.8 26.8 1.0

Fluorine binding site 4 out of 18 in the Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:53.6 occ:1.00 F36 A:444501 0.0 53.6 1.0 C34 A:444501 1.4 53.0 1.0 F37 A:444501 2.2 52.9 1.0 F35 A:444501 2.2 52.1 1.0 C33 A:444501 2.4 53.8 1.0 O42 A:444501 2.7 54.8 1.0 CE A:MET358 3.1 44.6 1.0 C26 A:444501 3.1 53.9 1.0 CD2 A:LEU324 3.3 32.8 1.0 C38 A:444501 3.7 53.2 1.0 C27 A:444501 3.8 53.9 1.0 C25 A:444501 3.9 54.1 1.0 CB A:HIS479 4.0 44.8 1.0 F41 A:444501 4.1 54.2 1.0 F40 A:444501 4.2 49.4 1.0 O A:HIS479 4.2 43.4 1.0 CG A:LEU324 4.5 32.7 1.0 CD1 A:LEU483 4.5 45.8 1.0 C A:HIS479 4.5 44.8 1.0 CD1 A:LEU324 4.5 33.1 1.0 CB A:LEU483 4.5 45.2 1.0 CD2 A:LEU483 4.6 46.1 1.0 SD A:MET358 4.6 45.4 1.0 ND1 A:HIS479 4.7 49.7 1.0 F39 A:444501 4.7 52.9 1.0 CG A:LEU483 4.8 46.6 1.0 CA A:HIS479 4.8 44.2 1.0 CG A:HIS479 4.8 47.1 1.0 C28 A:444501 4.9 55.1 1.0

Fluorine binding site 5 out of 18 in the Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:52.9 occ:1.00 F37 A:444501 0.0 52.9 1.0 C34 A:444501 1.4 53.0 1.0 F36 A:444501 2.2 53.6 1.0 F35 A:444501 2.2 52.1 1.0 C33 A:444501 2.4 53.8 1.0 F41 A:444501 2.5 54.2 1.0 C38 A:444501 2.7 53.2 1.0 O42 A:444501 2.8 54.8 1.0 F40 A:444501 3.1 49.4 1.0 O A:HIS479 3.4 43.4 1.0 CZ3 A:TRP317 3.6 37.0 1.0 C26 A:444501 3.8 53.9 1.0 CH2 A:TRP317 3.8 38.4 1.0 CB A:HIS479 4.0 44.8 1.0 F39 A:444501 4.0 52.9 1.0 CB A:LEU483 4.1 45.2 1.0 C A:HIS479 4.1 44.8 1.0 ND1 A:HIS479 4.2 49.7 1.0 CA A:HIS479 4.2 44.2 1.0 CD2 A:LEU396 4.3 42.8 1.0 C27 A:444501 4.4 53.9 1.0 CD1 A:LEU483 4.4 45.8 1.0 N A:LEU483 4.5 47.9 1.0 CA A:LEU483 4.5 47.9 1.0 CG A:HIS479 4.6 47.1 1.0 CG A:LEU483 4.8 46.6 1.0 CE A:MET358 4.8 44.6 1.0 CE3 A:TRP317 4.8 37.1 1.0 C25 A:444501 4.9 54.1 1.0

Fluorine binding site 6 out of 18 in the Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:52.1 occ:1.00 F35 A:444501 0.0 52.1 1.0 C34 A:444501 1.4 53.0 1.0 F36 A:444501 2.2 53.6 1.0 F37 A:444501 2.2 52.9 1.0 C33 A:444501 2.4 53.8 1.0 F40 A:444501 2.7 49.4 1.0 C27 A:444501 2.8 53.9 1.0 C26 A:444501 2.9 53.9 1.0 C38 A:444501 3.0 53.2 1.0 CD1 A:LEU483 3.4 45.8 1.0 O42 A:444501 3.6 54.8 1.0 F41 A:444501 3.7 54.2 1.0 CZ3 A:TRP317 3.7 37.0 1.0 CD2 A:LEU324 3.8 32.8 1.0 C28 A:444501 4.1 55.1 1.0 F39 A:444501 4.2 52.9 1.0 C25 A:444501 4.3 54.1 1.0 CG A:LEU483 4.4 46.6 1.0 CB A:LEU483 4.4 45.2 1.0 CE3 A:TRP317 4.4 37.1 1.0 CH2 A:TRP317 4.6 38.4 1.0 CD2 A:LEU483 4.7 46.1 1.0 CB A:CYS320 4.8 35.9 1.0 O A:CYS320 4.8 34.5 1.0 CB A:LEU324 4.9 32.9 1.0 CG A:LEU324 4.9 32.7 1.0 C A:CYS320 4.9 34.6 1.0

Fluorine binding site 7 out of 18 in the Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:52.9 occ:1.00 F39 A:444501 0.0 52.9 1.0 C38 A:444501 1.4 53.2 1.0 F41 A:444501 2.2 54.2 1.0 F40 A:444501 2.2 49.4 1.0 C33 A:444501 2.4 53.8 1.0 C26 A:444501 2.7 53.9 1.0 O42 A:444501 2.9 54.8 1.0 C25 A:444501 3.2 54.1 1.0 C27 A:444501 3.4 53.9 1.0 CD1 A:ILE400 3.5 44.4 1.0 C34 A:444501 3.7 53.0 1.0 CD1 A:ILE397 3.8 32.7 1.0 F37 A:444501 4.0 52.9 1.0 F35 A:444501 4.2 52.1 1.0 C24 A:444501 4.2 55.1 1.0 C28 A:444501 4.4 55.1 1.0 C06 A:444501 4.4 61.7 1.0 C05 A:444501 4.5 60.9 1.0 CD1 A:LEU391 4.6 36.4 1.0 ND1 A:HIS479 4.6 49.7 1.0 C23 A:444501 4.7 56.5 1.0 F36 A:444501 4.7 53.6 1.0

Fluorine binding site 8 out of 18 in the Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:49.4 occ:1.00 F40 A:444501 0.0 49.4 1.0 C38 A:444501 1.4 53.2 1.0 F39 A:444501 2.2 52.9 1.0 F41 A:444501 2.2 54.2 1.0 C33 A:444501 2.4 53.8 1.0 F35 A:444501 2.7 52.1 1.0 C34 A:444501 2.9 53.0 1.0 C26 A:444501 2.9 53.9 1.0 C27 A:444501 2.9 53.9 1.0 F37 A:444501 3.1 52.9 1.0 CZ3 A:TRP317 3.5 37.0 1.0 O42 A:444501 3.6 54.8 1.0 CH2 A:TRP317 3.8 38.4 1.0 CB A:CYS320 3.9 35.9 1.0 CE3 A:TRP317 4.2 37.1 1.0 C28 A:444501 4.2 55.1 1.0 C25 A:444501 4.2 54.1 1.0 F36 A:444501 4.2 53.6 1.0 CD1 A:LEU391 4.3 36.4 1.0 SG A:CYS320 4.5 38.6 1.0 CZ2 A:TRP317 4.7 37.5 1.0 CD2 A:TRP317 4.9 36.1 1.0

Fluorine binding site 9 out of 18 in the Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:54.2 occ:1.00 F41 A:444501 0.0 54.2 1.0 C38 A:444501 1.4 53.2 1.0 F39 A:444501 2.2 52.9 1.0 F40 A:444501 2.2 49.4 1.0 C33 A:444501 2.4 53.8 1.0 F37 A:444501 2.5 52.9 1.0 O42 A:444501 2.7 54.8 1.0 C34 A:444501 3.0 53.0 1.0 CD2 A:LEU396 3.4 42.8 1.0 C26 A:444501 3.7 53.9 1.0 F35 A:444501 3.7 52.1 1.0 ND1 A:HIS479 3.7 49.7 1.0 CH2 A:TRP317 3.8 38.4 1.0 F36 A:444501 4.1 53.6 1.0 CZ3 A:TRP317 4.1 37.0 1.0 C27 A:444501 4.4 53.9 1.0 CE1 A:HIS479 4.4 50.0 1.0 CG A:LEU396 4.4 43.1 1.0 CD1 A:ILE400 4.5 44.4 1.0 C25 A:444501 4.6 54.1 1.0 CZ2 A:TRP317 4.6 37.5 1.0 CB A:LEU396 4.7 39.9 1.0 CD1 A:ILE397 4.7 32.7 1.0 CG A:HIS479 4.7 47.1 1.0 CB A:HIS479 4.9 44.8 1.0

Fluorine binding site 10 out of 18 in the Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:68.0 occ:1.00 F22 B:444501 0.0 68.0 1.0 C19 B:444501 1.4 71.6 1.0 F20 B:444501 2.2 71.7 1.0 F21 B:444501 2.2 73.0 1.0 C16 B:444501 2.4 72.7 1.0 N15 B:444501 2.9 76.1 1.0 CA B:LEU324 3.4 41.9 1.0 CG1 B:VAL361 3.4 24.7 1.0 C23 B:444501 3.5 73.6 1.0 N B:LEU324 3.7 42.3 1.0 CB B:ALA327 3.8 33.5 1.0 O B:HIS323 3.9 40.7 1.0 CD1 B:LEU324 3.9 41.1 1.0 C B:HIS323 4.0 42.4 1.0 C24 B:444501 4.0 73.0 1.0 CB B:LEU324 4.1 40.1 1.0 C28 B:444501 4.3 73.1 1.0 S12 B:444501 4.3 81.7 1.0 C B:LEU324 4.5 41.6 1.0 O13 B:444501 4.6 78.5 1.0 O B:LEU324 4.6 43.2 1.0 CG B:LEU324 4.6 41.5 1.0 SD B:MET365 4.7 47.1 1.0 O B:HOH606 4.8 35.5 1.0 CB B:VAL361 4.9 27.1 1.0 CB B:HIS323 4.9 48.4 1.0 CG B:MET365 4.9 40.5 1.0

J.Kallen, A.Izaac, C.Be, L.Arista, D.Orain, K.Kaupmann, C.Guntermann, K.Hoegenauer, S.Hintermann. Structural States of Ror Gamma T: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds. Chemmedchem V. 12 1014 2017.
ISSN: ESSN 1860-7187
PubMed: 28590087
DOI: 10.1002/CMDC.201700278